PC-Compounds ::= {
  {
    id {
      id cid 25069816
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25
      },
      aid2 {
        5,
        6,
        9,
        17,
        27,
        27,
        27,
        20,
        26,
        27,
        15,
        16,
        12,
        20,
        38,
        20,
        21,
        45,
        13,
        14,
        28,
        15,
        29,
        30,
        16,
        31,
        32,
        33,
        34,
        35,
        36,
        18,
        19,
        37,
        39,
        40,
        41,
        42,
        43,
        44,
        22,
        23,
        24,
        46,
        25,
        47,
        26,
        48,
        26,
        49
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 3, 10, 0 },
              { 73301, 10, -4 },
              { 83301, 10, -4 },
              { 63301, 10, -4 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 4732, 10, -3 },
              { 73301, 10, -4 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 2134, 10, -3 },
              { 3866, 10, -3 },
              { 2134, 10, -3 },
              { 3, 10, 0 },
              { 2134, 10, -3 },
              { 3866, 10, -3 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 4732, 10, -3 },
              { 55981, 10, -4 },
              { 55981, 10, -4 },
              { 64641, 10, -4 },
              { 64641, 10, -4 },
              { 73301, 10, -4 },
              { 35369, 10, -4 },
              { 44766, 10, -4 },
              { 40781, 10, -4 },
              { 19219, 10, -4 },
              { 15234, 10, -4 },
              { 40781, 10, -4 },
              { 44766, 10, -4 },
              { 15234, 10, -4 },
              { 19219, 10, -4 },
              { 3, 10, 0 },
              { 24631, 10, -4 },
              { 1824, 10, -3 },
              { 1597, 10, -3 },
              { 2444, 10, -3 },
              { 3556, 10, -3 },
              { 4403, 10, -3 },
              { 4176, 10, -3 },
              { 33291, 10, -4 },
              { 41951, 10, -4 },
              { 55981, 10, -4 },
              { 55981, 10, -4 },
              { 7001, 10, -3 }
            },
            y {
              { -4, 10, 0 },
              { 55, 10, -1 },
              { 45, 10, -1 },
              { 45, 10, -1 },
              { -4, 10, 0 },
              { -4, 10, 0 },
              { 0, 10, 0 },
              { 35, 10, -1 },
              { -3, 10, 0 },
              { 0, 10, 0 },
              { 15, 10, -1 },
              { -1, 10, 0 },
              { -15, 10, -1 },
              { -15, 10, -1 },
              { -25, 10, -1 },
              { -25, 10, -1 },
              { -5, 10, 0 },
              { -55, 10, -1 },
              { -55, 10, -1 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { 3, 10, 0 },
              { 15, 10, -1 },
              { 35, 10, -1 },
              { 2, 10, 0 },
              { 3, 10, 0 },
              { 45, 10, -1 },
              { -69, 10, -2 },
              { -16077, 10, -4 },
              { -9174, 10, -4 },
              { -9174, 10, -4 },
              { -16077, 10, -4 },
              { -30826, 10, -4 },
              { -23923, 10, -4 },
              { -23923, 10, -4 },
              { -30826, 10, -4 },
              { -562, 10, -2 },
              { 31, 10, -2 },
              { -49631, 10, -4 },
              { -581, 10, -2 },
              { -60369, 10, -4 },
              { -60369, 10, -4 },
              { -581, 10, -2 },
              { -49631, 10, -4 },
              { 181, 10, -2 },
              { 331, 10, -2 },
              { 88, 10, -2 },
              { 412, 10, -2 },
              { 169, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 591, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 8
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371E07B39804000000000000000000000000000000000003C40
00000000000000010000001F0410400000082CC5D014B3C682C00402880024425070C208002122
000888800E6C888C2622C4F19B8430286CD613C8E827B040000000400000000000000080000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-isopropylsulfonyl-4-piperidyl)-3-[4-(trifluoromethoxy
)phenyl]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-propan-2-ylsulfonyl-4-piperidinyl)-3-[4-(trifluoromet
hoxy)phenyl]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromet
hoxy)phenyl]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromet
hoxy)phenyl]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromet
hyloxy)phenyl]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-isopropylsulfonyl-4-piperidyl)-3-[4-(trifluoromethoxy
)phenyl]urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H22F3N3O4S/c1-11(2)27(24,25)22-9-7-13(8-10-22)
21-15(23)20-12-3-5-14(6-4-12)26-16(17,18)19/h3-6,11,13H,7-10H2,1-2H3,(H2,20,21
,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BFHZANLWUWANDR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 27, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "409.12831185"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H22F3N3O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "409.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 961, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "409.12831185"
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}